Original author(s) | ||
Stable release 2.1 / 1 July 2005; 11 years ago (2005-07-01) Preview release 3.96 / 5 March 2013; 3 years ago (2013-03-05) Operating system Type Computational Chemistry | ||
Combined assignment and dynamics algorithm for NMR applications CYANA is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from NMR. The combination of automated NOESY cross peak assignment, structure calculation with a fast torsion angle dynamics algorithm.
CYANA package include previous DYANA system, that uses simulated annealing combined with molecular dynamics in torsion angle space (torsion angle dynamics). The target function used as the potential energy, and system can move away from local minimas of thetarget function because it is coupled to a temperature bath which is cooled down slowly from its initial high temperature.
Software is written in standard Fortran-77 and also has an interactive command language that allows the use of Fortran-77 mathematical and character expressions, macros, control flows and parallelization. Standard protocols are also written in this command language and can be modified by user without changing the source code.